1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione

C24H20N6O3 — CID 59729265

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccncc3)ncnc12
InChIInChI=1S/C24H20N6O3/c31-22(18-14-26-21-19(27-15-28-20(18)21)16-6-8-25-9-7-16)24(33)30-12-10-29(11-13-30)23(32)17-4-2-1-3-5-17/h1-9,14-15,26H,10-13H2
InChIKeyUDOIOHXOBQDKCC-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.19
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (PubChem CID 59729265) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
PubChem CID59729265
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccncc3)ncnc12
InChIInChI=1S/C24H20N6O3/c31-22(18-14-26-21-19(27-15-28-20(18)21)16-6-8-25-9-7-16)24(33)30-12-10-29(11-13-30)23(32)17-4-2-1-3-5-17/h1-9,14-15,26H,10-13H2
InChIKeyUDOIOHXOBQDKCC-UHFFFAOYSA-N
XLogP2.19
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (CID 59729265) is 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccncc3)ncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The InChIKey is UDOIOHXOBQDKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c31-22(18-14-26-21-19(27-15-28-20(18)21)16-6-8-25-9-7-16)24(33)30-12-10-29(11-13-30)23(32)17-4-2-1-3-5-17/h1-9,14-15,26H,10-13H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione has a molecular weight of 440.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is sourced from PubChem (CID 59729265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).